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	hartrees
Energy at 0K	-270.900822
Energy at 298.15K	-270.907759
HF Energy	-270.900822
Nuclear repulsion energy	261.019391

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3233	3087	10.88
2	A₁	3214	3069	3.56
3	A₁	3199	3055	6.25
4	A₁	3174	3031	6.55
5	A₁	1623	1550	1.01
6	A₁	1515	1447	9.00
7	A₁	1501	1434	2.73
8	A₁	1290	1232	2.47
9	A₁	1198	1144	0.02
10	A₁	1050	1003	2.78
11	A₁	1003	958	0.60
12	A₁	842	805	0.36
13	A₁	540	516	0.33
14	A₂	983	938	0.00
15	A₂	841	803	0.00
16	A₂	498	475	0.00
17	A₂	391	373	0.00
18	B₁	986	942	0.10
19	B₁	901	861	4.84
20	B₁	761	726	94.39
21	B₁	709	677	0.13
22	B₁	664	634	35.93
23	B₁	478	456	15.64
24	B₁	198	189	1.72
25	B₂	3276	3129	6.81
26	B₂	3219	3074	28.72
27	B₂	3201	3057	1.02
28	B₂	1606	1533	0.87
29	B₂	1491	1424	6.23
30	B₂	1365	1304	0.40
31	B₂	1327	1268	0.47
32	B₂	1185	1132	0.10
33	B₂	1130	1079	3.95
34	B₂	982	938	1.78
35	B₂	633	605	0.00
36	B₂	366	349	0.17

Atom	y (Å)	z (Å)
C1	0.000	0.989
C2	1.211	0.251
C3	1.205	-1.128
C4	0.000	-1.831
C5	-1.205	-1.128
C6	-1.211	0.251
C7	0.000	2.392
H8	2.151	0.791
H9	2.143	-1.671
H10	0.000	-2.913
H11	-2.143	-1.671
H12	-2.151	0.791
H13	0.927	2.951
H14	-0.927	2.951

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.4185	2.4361	2.8195	2.4361	1.4185	1.4034	2.1602	3.4156	3.9024	3.4156	2.1602	2.1699	2.1699
C2	1.4185		1.3790	2.4080	2.7818	2.4224	2.4606	1.0841	2.1354	3.3879	3.8655	3.4054	2.7152	3.4443
C3	2.4361	1.3790		1.3945	2.4096	2.7818	3.7212	2.1398	1.0837	2.1536	3.3914	3.8659	4.0887	4.6027
C4	2.8195	2.4080	1.3945		1.3945	2.4080	4.2230	3.3911	2.1488	1.0828	2.1488	3.3911	4.8705	4.8705
C5	2.4361	2.7818	2.4096	1.3945		1.3790	3.7212	3.8659	3.3914	2.1536	1.0837	2.1398	4.6027	4.0887
C6	1.4185	2.4224	2.7818	2.4080	1.3790		2.4606	3.4054	3.8655	3.3879	2.1354	1.0841	3.4443	2.7152
C7	1.4034	2.4606	3.7212	4.2230	3.7212	2.4606		2.6818	4.5937	5.3058	4.5937	2.6818	1.0822	1.0822
H8	2.1602	1.0841	2.1398	3.3911	3.8659	3.4054	2.6818		2.4618	4.2836	4.9496	4.3021	2.4828	3.7603
H9	3.4156	2.1354	1.0837	2.1488	3.3914	3.8655	4.5937	2.4618		2.4771	4.2858	4.9496	4.7790	5.5484
H10	3.9024	3.3879	2.1536	1.0828	2.1536	3.3879	5.3058	4.2836	2.4771		2.4771	4.2836	5.9371	5.9371
H11	3.4156	3.8655	3.3914	2.1488	1.0837	2.1354	4.5937	4.9496	4.2858	2.4771		2.4618	5.5484	4.7790
H12	2.1602	3.4054	3.8659	3.3911	2.1398	1.0841	2.6818	4.3021	4.9496	4.2836	2.4618		3.7603	2.4828
H13	2.1699	2.7152	4.0887	4.8705	4.6027	3.4443	1.0822	2.4828	4.7790	5.9371	5.5484	3.7603		1.8539
H14	2.1699	3.4443	4.6027	4.8705	4.0887	2.7152	1.0822	3.7603	5.5484	5.9371	4.7790	2.4828	1.8539

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.102	C1	C2	H8	118.740
C1	C6	C5	121.102	C1	C6	H12	118.740
C1	C7	H13	121.069	C1	C7	H14	121.069
C2	C1	C6	117.266	C2	C1	C7	121.367
C2	C3	C4	120.501	C2	C3	H9	119.777
C3	C2	H8	120.158	C3	C4	C5	119.527
C3	C4	H10	120.236	C4	C3	H9	119.722
C4	C5	C6	120.501	C4	C5	H11	119.722
C5	C1	C7	150.358	C5	C4	H10	120.236
C5	C6	H12	120.158	C6	C5	H11	119.777
H13	C7	H14	117.861

All results from a given calculation for C₆H₅CH₂ (benzyl radical)

using model chemistry: wB97X-D/TZVP

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	0.140
2	C	-0.164
3	C	-0.117
4	C	-0.134
5	C	-0.117
6	C	-0.164
7	C	-0.327
8	H	0.124
9	H	0.124
10	H	0.127
11	H	0.124
12	H	0.124
13	H	0.130
14	H	0.130

<r²>	189.200
(<r²>)^1/2	13.755

All results from a given calculation for C6H5CH2 (benzyl radical)

using model chemistry: wB97X-D/TZVP

States and conformations

All results from a given calculation for C₆H₅CH₂ (benzyl radical)